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- Crystal Structure Notes
- Calculate Band Structure Using VASP
- Unit4 the Solid State Qns
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- MatE10

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Unit Cell

Minerals are crystallographic solids and therefore are made of atoms arranged into lattices. The average

size hand specimen is made of more than1023 atoms, so the lattice of a single crystal is spatially extensive.

To simplify, we need to only show enough of the lattice to understand the pattern. Thus most minerals are

defined structurally by a simple subset of the lattice known as the unit cell.

1.

The unit cell is a subset of the entire lattice that shows all of the features of the structure. Below

are several examples of 2D lattices. Outline three possible unit cells for each except the one on the

right it only has one.

Note that although there are many possibilities for subdividing most of these diagrams into simple subsets

that define the lattice. However, if you want to show elements of symmetry, your choices are limited. For

crystals, it will be important to choose unit cells that reflect the highest order of symmetry possible. For

example, the rightmost diagram has the small atoms that make it different from the leftmost. For both, you

can choose unit cells that can be rotated 90 and look the same. This is known as four-fold rotational

symmetry. Of the two, only the leftmost can be reflected in half, vertically, horizontally, and along both

diagonals, to produce the same image. This is known as mirror symmetry. Much more on symmetry next

week.

2.

Minerals have atoms in three-dimensional lattices, and that provides additional complications. We

have examined one 3D model in class the halite structure. Please examine the model and draw a

perspective representation of a unit cell for this structure.

together. There are three basic structures and a series of

derivative structures associated with them. These can be

easily modeled as rigid spheres.

3.

spheres: Simple cubic packing (SCP), closest cubic

packing (CCP), and hexagonal closest packing

(HCP). After building each one, have your instructor sign off below.

SCP___________

CCP___________ (Demonstrate the orientation with hexagonal symmetry)

HCP___________

By these packing arrangements, we are modeling atomic arrangements as hard spheres. For some crystals,

the atoms involved are largely spherical in the space they occupy. Others have electronic interactions that

are lengthened. So theses packing models are the closest possible spacing with some lattices we might

observe elongation in one or two directions, as well as offsets from right or 120 angles seen in our models.

Earth Materials

Lab 2

The 14 arrangements of atoms known as the Bravais Lattices. P is the primitive form (atoms at corners

only). I is internal, also known as body-centered. C is center of a face, or face-centered. R is

rhombohedral.

Earth Materials

Lab 2

Note too that we can also think of spaces within these simple and closest packing models. Atoms are not

all the same size, and in some instances the packing model best describes one of the elements of a

polyatomic compound. We may consider configurations where the cations are modeled by imaginary

spheres within some of the interstices between the spheres.

By omitting certain atoms and/or elongating the structure, you can generate the 14 lattice configurations

known as the Bravais lattices. As we will examine next week, these also define all possible symmetries for

the arrangement of atoms in nature.

Orientation

Look carefully at the Bravais lattice diagrams on the

previous page. Note that the spatial axes a, b, and c are

conveniently altered to fit the space needed to define the

lattice. For example, the triclinic axes are defined to be

non-perpendicular; the value of each angle depends on the

lattice arrangement. In the hexagonal example, we may

even invoke three axes normal to the up-down c axis to

more easily define the relationships between the atoms. In

fact, once we recognize the differences in distances

between the atoms, we may scale each axis to conveniently

fit the atomic spacing, so that each atom is one unit apart on its respective axis. Additionally, because in

the systems that have the same spacing in two or more directions (tetragonal, hexagonal, rhombohedral,

and cubic), we may refer to the equivalent axes all as a axes, because you cant tell them apart.

All of this means we can oriented ourselves quickly

regardless of which lattice we are discussing. At left is

an example of labeling atoms for the Cubic I (bodycentered cubic) lattice. All of the labels follow an

(a,b,c) or (a1, a2, a3) format.

4.

Label all of the atoms in the Bravais lattice diagram (previous page). Start with the origin atom

(0,0,0) and label others in (a,b,c) format. For the hexagonal and rhombohedral systems, use a (a1,

a2, a3, c) format.

The sides of the lattices form planes, and there are planes to be found by connecting the dots in a number

of directions. The planes turn out be incredibly useful features for two reasons: 1). Lattice planes may

manifest themselves at the macroscopic scale as facets and cleavage planes (ooh! You saw this last week!),

and 2). X-rays will diffract at specific angles as controlled by the internal planar structure of the mineral.

Well do more with both attributes later. For now, we need to learn to reference these planes.

Earth Materials

Lab 2

The Miller index system uses the Bravais lattice orientation to define the planar features of a crystal. Lets

start with the 2D plot of a P Cube on the a3=0 plane.

For Miller indices, we need to record the intercepts of the plane with the three axes. These are known as

the Weiss indices. The plane intercepts a1 at 1 unit, but doesnt intercept the a2 or a3 (it is parallel to both).

Mathematically, the intercept is infinity. To determine the Miller index, we take the reciprocal value of the

intercept, for a1 it is 1 and for a2 and a3 it is 0 each (the reciprocal of a1, a2, and a3 is known as h, k and l,

respectively). We write the index as (hkl), and for this example we write the index as (100).

Above are two other examples using the same lattice. The left shows intercepts at a1= infinity, a2 = 1, and

a3 = infinity; the right diagram shows intercepts at a1= 1, a2 = 1, and a3 = infinity.

Planes may intercept negative space as well. In the example at left, the

a1 intercept is -1, so the reciprocal is also -1. However, in writing it as a

Miller index, we denote its negative value by putting a bar over the top.

Verbally, we convey its index in (hkl) as bar-one, one, zero.

Because the selection of an origin is arbitrary and could be placed on

any corner of any unit cell within a mineral lattice, all parallel planes are

indexed identically (thankfully eliminating the need for fractional (hkl)).

You can determine Weiss indices that are greater than 1, but in

converting to Miller indices you should always multiply the reciprocal

through by the common demeanor. Example, if we had intercepts of 2,

1, and 1, and then the reciprocals would be , 1, and 1. The common

denominator would be 2, multiplying we get (122) for the plane. Note

this would be the same as a parallel plane with a Weiss index of (1

).

Earth Materials

Lab 2

5.

Write the Miller indices for the following planes projected as lines onto a3 = 0 (assume all are

parallel to the a3 or c).

6.

a.

b.

c.

d.

e.

In similar fashion to the examples above, draw the following lattices and their planes. This time

plot and project on the a or a1=0 plane.

Cubic C (011)

Cubic I (001)

Hexagonal (0101)

Monoclinic (011)

Orthorhombic (031)

7.

Index the planes in the figure at the beginning of the orientation section.

Weve largely stuck with working in two of the three dimensions thus far. Some information is typically

lost projecting three-dimensional objects on to two-dimensional surfaces. However, there are several

computing programs that permit you to explore x, y, and z space to a fuller extent. Crystalmaker is one

such program (and is the industry standard for crystal structure rendering, both organic and inorganic).

Even with the academic discount, the program is still pricey. However, the demo version is powerful even

with some of the features removed, and the price is right.

Download and install the demo program for your OS from

http://www.crystalmaker.com/crystalmaker/index.html. Next go to the class websites tools page,

download the two structure models, halite.cif and rutile.cif. These are mineral structures for NaCl and TiO2

as presented in Wyckoffs 1963 treatise on mineral structures. Go to file on the menu bar and select import

to bring in the cif files.

Earth Materials

Lab 2

8.

What is the Bravais lattice for each structure (Hint, in halite, unselect Vis for Cl; in rutile unselect

Vis for O)?

9.

On the menu bar, find model and select model options. Select the unit cell button and change the

axial vectors to abc (to be consistent with the descriptions above). Select the Labels button and

change the Type to fractional coordinates.

10. On the atom info menu, select Lbl for both elements on each model.

11. On the menu bar, find transform, select Lattice Plane and edit. For each structure, show the

following planes (111), (210), (010), and (141). Print each and turn them in attached to your

lab report (note, to save ink/toner, consider changing background to white also under model

options).

12. Pick your favorite view of each crystal lattice. Select rendering from the menu bar and select

stereo pair. Print out each model in this view and bring to the next lab session.

13. Spend at least half an hour getting comfortable with the program. We will use it again (and

again).

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